Information card for entry 2023286

Structure parameters

• Chemical name: 1<i>H</i>-1,2,4-Triazole-3,5-diamine monohydrate
• Formula: C2 H7 N5 O
• Calculated formula: C2 H7 N5 O
• SMILES: O.n1c([nH]nc1N)N
• Title of publication: Synthesis and crystal structure of 1H-1,2,4-triazole-3,5-diamine monohydrate
• Authors of publication: Inoue, Kazuki; Nakami, Shun; Kumasaki, Mieko; Matsumoto, Shinya
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 11
• Pages of publication: 1161 - 1164
• a: 3.8056 ± 0.00005 Å
• b: 9.49424 ± 0.00011 Å
• c: 14.01599 ± 0.00015 Å
• α: 90°
• β: 92.9639 ± 0.0011°
• γ: 90°
• Cell volume: 505.738 ± 0.01 ų
• Cell temperature: 123.15 K
• Ambient diffraction temperature: 123.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No